MMsINC Database Search


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MMsINC code: MMs02143615

Type: Neutral
Formula: C₁₂H₈ClN₃O

SMILES:

Clc1cc2N(c3ccncc3)C(=O)Nc2cc1

InChI:

InChI=1/C12H8ClN3O/c13-8-1-2-10-11(7-8)16(12(17)15-10)9-3-5-14-6-4-9/h1-7H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.595 kcal/mol

Physical Properties
Molecular Weight: 245.669 g/mol	logS: -2.80057	SlogP: 3.4186	Reactive groups: 0

Topological Properties
Globularity: 0.101082	Sterimol/B1: 3.04032	Sterimol/B2: 3.57224	Sterimol/B3: 4.61119
Sterimol/B4: 5.53745	Sterimol/L: 12.0033

Surface and Volume Properties
Accessible surface: 428.473	Positive charged surface: 239.14	Negative charged surface: 189.333	Volume: 212.625
Hydrophobic surface: 337.708	Hydrophilic surface: 90.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.